30JK

crystal structure of [FeFe]-hydrogenase CbA5H from Clostridium beijerinckii in Hinact state

Replaces:  6TTL

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID29
Synchrotron site	ESRF
Beamline	ID29
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-09-02
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.976247
Spacegroup name	P 42 21 2
Unit cell lengths	168.420, 168.420, 126.310
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.070 - 2.150
R-factor	0.2507
Rwork	0.249
R-free	0.27960
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.592
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHENIX
Refinement software	PHENIX ((1.21.2_5419: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	49.140	49.140	2.130
High resolution limit [Å]	2.080	9.300	2.080
Rmerge	0.476	0.066	2.292
Rmeas	0.488	0.068	2.482
Number of reflections	106646	1351	6747
<I/σ(I)>	6.49
Completeness [%]	97.6
Redundancy	20.6
CC(1/2)	0.996	0.999	0.103

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	7.5	291	0.1M HEPES pH 7.5, 0.4M MgCl2, 27% PEG400